Computing Elastic Constants 2

Manual 08 for MD++
Computing elastic constants at nonzero temperature

Keonwook Kang, Seunghwa Ryu and Wei Cai

Jul 08 , 2009

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In the previous manual, the elastic constants of bulk silicon of diamond cubic structure are computed at 0 K. In this manual, we compute the elastic constants at nonzero finite temperature using fluctuation-dissipation theorem.

${\begin{array}{rcl}\mathbf {P} &\equiv &\sum _{i}m_{i}\mathbf {v} _{i}=\mathrm {Const.} \\\mathbf {L} &\equiv &\sum _{i}\mathbf {r} _{i}\times m_{i}\mathbf {v} _{i}=\mathrm {Const.} \end{array}},$